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Ortwine, D.To be published.
6AUA
CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625
- PDB DOI: https://doi.org/10.2210/pdb6AUA/pdb
- Classification: Transferase/transferase Inhibitor
- Organism(s): Homo sapiens
- Expression System: Spodoptera frugiperda
- Mutation(s): No
- Deposited: 2017-08-31 Released: 2018-09-12
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.66 ?
- R-Value Free: 0.185
- R-Value Work: 0.158
Starting Model: experimental
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This is version 1.1 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Tyrosine-protein kinase BTK | 265 | Homo sapiens | Mutation(s): 0 Gene Names: BTK, AGMX1, ATK, BPK EC: 2.7.10.2 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for Q06187 (Homo sapiens) Explore Q06187 Go to UniProtKB: Q06187 | |||||
PHAROS: Q06187 GTEx: ENSG00000010671 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q06187 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| BXJ Query on BXJ | E [auth A] | N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide C34 H37 N7 O4 DCSDBJGDUKAXOF-UHFFFAOYSA-N |  | ||
| SO4 Query on SO4 | C [auth A], D [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| GOL Query on GOL | B [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.66 ?
- R-Value Free: 0.185
- R-Value Work: 0.158
- Space Group: P 61
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 108.708 | ¦Á = 90 |
| b = 108.708 | ¦Â = 90 |
| c = 42.451 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| DENZO | data reduction |
| SCALEPACK | data scaling |
| AMoRE | phasing |
Entry History
Deposition Data
- Released Date: 2018-09-12 Deposition Author(s): Davies, D.R., Staker, B.L.
Revision History (Full details and data files)
- Version 1.0: 2018-09-12
Type: Initial release - Version 1.1: 2023-10-04
Changes: Data collection, Database references, Refinement description
